2-(3-iodo-2-methylanilino)but-3-enoic acid

C11H12INO2 — CID 127018831

IUPAC2-(3-iodo-2-methylanilino)but-3-enoic acid
SMILESC=CC(Nc1cccc(I)c1C)C(=O)O
InChIInChI=1S/C11H12INO2/c1-3-9(11(14)15)13-10-6-4-5-8(12)7(10)2/h3-6,9,13H,1H2,2H3,(H,14,15)
InChIKeyYXVDWTABEHZKRR-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.65
Rot. Bonds4

About 2-(3-iodo-2-methylanilino)but-3-enoic acid

2-(3-iodo-2-methylanilino)but-3-enoic acid (PubChem CID 127018831) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-(3-iodo-2-methylanilino)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-iodo-2-methylanilino)but-3-enoic acid
PubChem CID127018831
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Name2-(3-iodo-2-methylanilino)but-3-enoic acid
SMILESC=CC(Nc1cccc(I)c1C)C(=O)O
InChIInChI=1S/C11H12INO2/c1-3-9(11(14)15)13-10-6-4-5-8(12)7(10)2/h3-6,9,13H,1H2,2H3,(H,14,15)
InChIKeyYXVDWTABEHZKRR-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2-iodoanilino)but-3-enoic acid
CID 130499305
3-amino-2-(3-iodo-2-methylanilino)propanoic acid
CID 130498145
2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
CID 139606526
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
ethyl 2-(3-iodo-2-methylanilino)pentanoate
CID 114257341
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591
(3-iodo-2-methylphenyl)hydrazine
CID 130164632
N-(3-iodo-2-methylphenyl)-2,3-dimethylbenzamide
CID 113368793
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
4-fluoro-N-(3-iodo-2-methylphenyl)benzamide
CID 113368778
N-(3-iodo-2-methylphenyl)-3-methylbenzamide
CID 113368760

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-2-methylanilino)but-3-enoic acid?
The IUPAC name of 2-(3-iodo-2-methylanilino)but-3-enoic acid (CID 127018831) is 2-(3-iodo-2-methylanilino)but-3-enoic acid.
What is the SMILES notation for 2-(3-iodo-2-methylanilino)but-3-enoic acid?
The canonical SMILES for 2-(3-iodo-2-methylanilino)but-3-enoic acid is C=CC(Nc1cccc(I)c1C)C(=O)O.
What is the InChIKey of 2-(3-iodo-2-methylanilino)but-3-enoic acid?
The InChIKey is YXVDWTABEHZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c1-3-9(11(14)15)13-10-6-4-5-8(12)7(10)2/h3-6,9,13H,1H2,2H3,(H,14,15).
What are the key properties of 2-(3-iodo-2-methylanilino)but-3-enoic acid?
2-(3-iodo-2-methylanilino)but-3-enoic acid has a molecular weight of 317.13 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-2-methylanilino)but-3-enoic acid is sourced from PubChem (CID 127018831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).